chem-sorption-widom

What problem does it solve?

This Skill estimates infinite-dilution gas adsorption properties for porous materials by computing the Henry coefficient and the isosteric heat of adsorption from Widom insertion interaction energies.

Core Features & Use Cases

• Henry coefficient (K_H) estimation: Uses Monte Carlo Widom insertion with a selected MLIP backend to quantify low-pressure gas affinity.
• Heat of adsorption (ΔH_ads) prediction: Derives isosteric heat from Boltzmann-weighted interaction energies at a target temperature.
• MLIP-flexible execution: Runs with supported MLIP calculators such as FairChem, MACE, or MatGL, including model/task selection for multi-task checkpoints.
• Porous-framework guardrails: Requires a relaxed host structure and enforces a minimum supercell size / interplanar distance to reduce artificial self-interactions.
• Reproducible outputs: Writes a single widom_results.json containing computed observables and key configuration metadata for traceability.

Quick Start

Run Widom insertion for CO2 at 298 K using a relaxed porous supercell and an MLIP by executing the provided run_widom.py command targeting your chosen calculator and model.